elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1 value | cross_compatibility bool 1 class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Eu",
"Na",
"Sn"
] | 4 | A2BC | EuNa2Sn | Na2 Eu1 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.56307706,
0,
0
],
[
1.78153853,
3.08571525,
0
],
[
1.78153853,
1.02857175,
12.52068908
]
] | agm001940479 | [
[
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1.78154031153853,
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8.900080041460601
],
[
5.34461380846147,
3.08571422142825,
3.6206090385393987
],
[
3.56307706,
2.0571435,
6.26034454
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Na",
"Na",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.7681549,
0,
0
],
[
0,
1.7681549,
0
],
[
0,
0,
1.9980334
]
] | -16.540695 | [
-7.168,
0,
0,
-0.007
] | [
[
0,
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0
],
[
0,
0,
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[
0,
0,
0.00474246
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[
0,
0,
0
]
] | -7.949296 | 2.658442 | pbe | true | 868975f04df60f1b3a5f7779cfac2cb2_166_Na2Eu1Sn1 |
[
"Mg",
"Ni",
"O",
"P"
] | 44 | A14B4C3D | MgNi3O14P4 | Mg2 Ni6 P8 O28 | 4 | [
1,
1,
1
] | 3 | [
[
7.40342398,
0,
0
],
[
0,
7.28552192,
0.08923346
],
[
0,
3.72748206,
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]
] | agm003249638 | [
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5.65585285680802,
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1.954140866808021,
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1.7475711231919793,
6.017846927386846,
3.627558976161078
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5.44928311319198,
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[
0.7272818696884025,
4.912324491771236,
5.851417909797253
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[
4.428993859688403,
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[
6.676142110311598,
6.100679488228764,
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[
2.974430120311598,
3.048583461771236,
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[
4.047109629575405,
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[
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[
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5.833952215269294,
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[
4.30740461436375,
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7.942312782382922
],
[
0.60569262436375,
2.4663812610166764,
5.440583722617078
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Mg",
"Mg",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
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"O",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.045454545454545456,
0.13636363636363635,
0.6363636363636364,
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0,
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],
[
0,
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] | -288.21542 | [
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[
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0.00011579,
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[
0.00011579,
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[
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[
0.0025258,
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[
0.0025258,
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[
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[
-0.00303545,
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],
[
0.00303545,
0.00499536,
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],
[
0.00303545,
-0.00499536,
0.00044535
],
[
-0.00014815,
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0.00015711
],
[
-0.00014815,
0.00133354,
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],
[
0.00014815,
0.00133354,
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],
[
0.00014815,
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0.00015711
],
[
0.00121395,
0.00037987,
0.00272193
],
[
0.00121395,
-0.00037987,
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],
[
-0.00121395,
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],
[
-0.00121395,
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],
[
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],
[
-0.00127071,
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[
0.00127071,
-0.00181011,
-0.00211228
],
[
0.00127071,
0.00181011,
0.00211228
]
] | 11.960217 | 0 | pbe | true | 4e782db71eb65824042c6c1b43f3c0a8_14_Mg2Ni6P8O28 |
[
"Eu",
"Nd",
"Sr"
] | 4 | A2BC | EuNd2Sr | Sr1 Nd2 Eu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.73091098,
0,
0
],
[
1.86545549,
3.23106369,
0
],
[
1.86545549,
1.07702123,
13.41371963
]
] | agm001983690 | [
[
3.73091098,
2.15404246,
6.706859815
],
[
0,
0,
0
],
[
1.8654573554554899,
1.07702230702123,
9.784442882757276
],
[
5.59636460454451,
3.23106261297877,
3.629276747242724
]
] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Sr",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.8769754,
0,
0
],
[
0,
0.8769754,
0
],
[
0,
0,
1.2279531
]
] | -20.576874 | [
7.012,
0.017,
0.109,
0.109
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00690313
],
[
0,
0,
0.00690313
]
] | 8.084805 | 5.995134 | pbe | true | 6756619bba8a6f71bbb917c09b4b1614_166_Sr1Nd2Eu1 |
[
"Eu",
"Nd",
"Te"
] | 5 | A3BC | EuNdTe3 | Nd1 Eu1 Te3 | 3 | [
1,
1,
1
] | 3 | [
[
6.02728066,
0.00019068,
0
],
[
-0.00027023,
5.95621824,
0
],
[
0,
0,
18.28266473
]
] | agm2000060877 | [
[
0.4316354839528402,
3.413421792567553,
9.141332365
],
[
3.4461497825874114,
0.43475624697910437,
9.141332547826648
],
[
0.4320542848162638,
0.43172918239522684,
10.782664624415112
],
[
0.4320543450890703,
0.4317291823971336,
7.499999739931595
],
[
3.445255718754407,
3.412725431402221,
9.141332547826648
]
] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Nd",
"Eu",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.13081935,
0.00067926,
0
],
[
0.0006793,
0.12023207,
0
],
[
0,
0,
-0.08751291
]
] | -29.519191 | [
-0.019,
-6.797,
0.233,
0.233,
0.03
] | [
[
0.00050003,
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0
],
[
-0.00086325,
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0
],
[
-0.00002324,
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[
-0.00002324,
0.00260037,
0.00176294
],
[
0.00040969,
-0.00186401,
0
]
] | -6.090945 | 13.464303 | pbe | true | 2664d482db592a1d7a8342c3de28d1ea_47_Nd1Eu1Te3 |
[
"Eu",
"Rh",
"Sm"
] | 4 | A2BC | EuRhSm2 | Sm2 Eu1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
4.0315592,
0,
0
],
[
2.0157796,
3.49143269,
0
],
[
2.0157796,
1.1638109,
9.56321137
]
] | agm001969475 | [
[
4.0315592,
2.3276217949999998,
4.781605685
],
[
0,
0,
0
],
[
2.015781595621804,
1.1638120493811035,
1.553972118925876
],
[
6.0473368043781965,
3.4914315406188963,
8.009239251074122
]
] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Rh",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.3598065,
0,
0
],
[
0,
2.3598065,
0
],
[
0,
0,
2.2023072
]
] | -28.464989 | [
7.021,
0.023,
0.056,
0.056
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00133347
],
[
0,
0,
-0.00133347
]
] | 7.889017 | 3.487745 | pbe | true | f464e8817040bafae4d3d3bee96068fe_166_Sm2Eu1Rh1 |
[
"Eu",
"Sm",
"Y"
] | 4 | A2BC | Eu2SmY | Sm1 Eu2 Y1 | 3 | [
1,
1,
1
] | 3 | [
[
3.68030429,
0,
0
],
[
0,
3.68030429,
0
],
[
0,
0,
10.67073156
]
] | agm001124529 | [
[
0,
0,
8.021115285604235
],
[
0,
0,
2.649616274395764
],
[
1.840152145,
1.840152145,
0
],
[
1.840152145,
1.840152145,
5.33536578
]
] | [{"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Eu",
"Y",
"Sm"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.2047749,
0,
0
],
[
0,
2.2047749,
0
],
[
0,
0,
1.6614429
]
] | -31.29572 | [
6.91,
6.91,
0.289,
0.037
] | [
[
0,
0,
0.00127417
],
[
0,
0,
-0.00127417
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 15.247925 | 4.615356 | pbe | true | 55fd79248a81d328a06df811f02e7d05_123_Sm1Eu2Y1 |
[
"Eu",
"Th",
"Tm"
] | 4 | A2BC | EuTh2Tm | Eu1 Tm1 Th2 | 3 | [
1,
1,
1
] | 3 | [
[
5.07820148,
0,
0
],
[
0,
5.06644404,
0
],
[
0,
0,
5.06644404
]
] | agm001249650 | [
[
2.53910074,
0,
0
],
[
2.53910074,
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2.53322202
],
[
0,
0,
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Tm",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25
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[
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[
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] | -28.999219 | [
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] | 7.239459 | 5.062676 | pbe | true | 6baa4b0e5269b0c0eb641e53c4f6d075_123_Eu1Tm1Th2 |
[
"F",
"Fe",
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1,
1,
1
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"F",
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] | 2023-11-16 06:57:59 | [
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] | 7.999998 | 0 | pbe | true | 8575a5ede72b6134e4ab9866340808ed_15_Ho2Fe2F10 |
[
"F",
"Fe",
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] | 18 | A5B3C | F5Fe3O | Fe6 O2 F10 | 3 | [
1,
1,
1
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"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
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] | 2023-11-16 06:57:59 | [
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[
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] | 26.000004 | 3.735199 | pbe | true | 30cc582d66b25bdcb28c083122231683_12_Fe6O2F10 |
[
"F",
"Fe",
"Rh"
] | 5 | A3BC | FFe3Rh | Fe3 Rh1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.12638117,
0,
0
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[
0,
4.12638117,
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[
0,
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Fe",
"Fe",
"Fe",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
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0.2
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[
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[
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] | -24.385169 | [
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[
0,
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[
0,
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] | 11.393017 | 6.069825 | pbe | true | a4fecc07c66c611beeb429d32a307a17_221_Fe3Rh1F1 |
[
"F",
"Fe",
"Th"
] | 8 | A6BC | F6FeTh | Th1 Fe1 F6 | 3 | [
1,
1,
1
] | 3 | [
[
6.12808878,
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[
3.04407137,
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3.09703028,
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Fe",
"Th",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.75,
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0.125
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[
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[
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]
] | -52.163281 | [
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[
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]
] | 4.000002 | 0 | pbe | true | 113230c25677e7a3898909e95a22dca5_225_Th1Fe1F6 |
[
"F",
"Ga",
"Ru"
] | 5 | A3BC | F3GaRu | Ga1 Ru1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.15148988,
0,
0
],
[
0,
4.15148988,
0
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[
0,
0,
4.15148988
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] | agm002472355 | [
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[
0,
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ru",
"Ga",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
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[
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[
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] | -23.354345 | [
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[
0,
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[
0,
0,
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]
] | 0.311876 | 2.887564 | pbe | true | df59396beab1b91cc135fc3b388a39aa_221_Ga1Ru1F3 |
[
"F",
"Gd",
"V"
] | 4 | A2BC | F2GdV | Gd1 V1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.59356123,
0,
0
],
[
1.79678062,
3.11211532,
0
],
[
1.79678062,
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] | agm001998534 | [
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"F",
"F",
"Gd",
"V"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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[
0,
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[
0,
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]
] | -32.217963 | [
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6.841,
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] | [
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[
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[
0,
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[
0,
0,
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]
] | 9.423281 | 3.325351 | pbe | true | 7b8373011766670b58025bce5c1f6e16_166_Gd1V1F2 |
[
"F",
"Ge",
"Nb"
] | 8 | A2BC | FGe2Nb | Nb2 Ge4 F2 | 3 | [
1,
1,
1
] | 3 | [
[
7.1484791,
0,
0
],
[
0,
7.1484791,
0
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[
3.57423955,
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] | agm002827799 | [
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Nb",
"Nb",
"Ge",
"Ge",
"Ge",
"Ge",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.48145476,
0,
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],
[
0,
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0
],
[
0,
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]
] | -44.197057 | [
0,
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[
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[
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[
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[
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 3.231376 | pbe | true | 965c0ba925d09de5835891202f4cf0e9_122_Nb2Ge4F2 |
[
"F",
"Ge",
"Ni"
] | 4 | A2BC | F2GeNi | Ni1 Ge1 F2 | 3 | [
1,
1,
1
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] | -1.974155 | 0.678351 | pbe | true | 4947f99b6c3834875a6a041064c21c68_166_Ni1Ge1F2 |
[
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1,
1,
1
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] | 0.000037 | 2.158536 | pbe | true | babfc853f2bbaad1211800c2529d27f0_12_H7S2F2 |
[
"F",
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1,
1,
1
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] | 0 | 1.656358 | pbe | true | 418d6b7c326b2c8f9303f92d2e402ce0_1_H2Se4F2 |
[
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1,
1,
1
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[
"F",
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1,
1
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] | 0 | 0.199063 | pbe | true | 28a8f3a4fd479f386875f1c33ec2a2b7_13_Hg4I4F12 |
[
"F",
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1,
1,
1
] | 3 | [
[
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[
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] | 0 | 1.368623 | pbe | true | 8ef00a5f903f2793ea954e58bd6cd054_139_K2Hg2F1 |
[
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1,
1,
1
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0,
0
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[
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] | 0.000135 | 0 | pbe | true | 204b0f193aa1edac4f1d0221cd5422c5_99_K1Hg1F3 |
[
"F",
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1,
1,
1
] | 3 | [
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[
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] | 0 | 9.434311 | pbe | true | 769151da3d64859d42c2f5212447390a_230_Sn20Hg12F48 |
[
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1,
1,
1
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] | 4.999957 | 18.001171 | pbe | true | 07e887575f973e79e6c2bc6c57360ccb_12_Np2I8F1 |
[
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1,
1
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] | 0.666708 | 1.430355 | pbe | true | ef0fef630d2a94259c0ecf14f34db8a7_47_Pd1I1F2 |
[
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1
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[
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1,
1
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[
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] | 0 | 0 | pbe | true | ce3c2b649fc35ec712dc6a4bdf4d4d44_1_Se2I2F4 |
[
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[
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[
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] | 4.165542 | 13.478786 | pbe | true | ad0536d4ecbecdefceabf3099e0b61a7_15_U2I4F4 |
[
"F",
"In",
"Mn"
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1,
1,
1
] | 3 | [
[
5.16031813,
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] | 5.000002 | 0 | pbe | true | dc5601dc81a13dbe892a0eb755769df1_12_Mn1In2F8 |
[
"F",
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1,
1,
1
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"F",
"F",
"F",
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] | 0 | 0 | pbe | true | 5727ddccdd90cbaa6ef315d8fb66cbe9_225_Na1In3F6 |
[
"F",
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1,
1,
1
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] | 0 | 3.401791 | pbe | true | 8b4d45dad1902d523a3a211ac4a46586_122_In2Pt2F4 |
[
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1,
1
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"F",
"F",
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] | 0.895885 | 2.283228 | pbe | true | 091fc8b51450436bc4784a6fbdcc9fc5_12_Sc2In1F8 |
[
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1,
1,
1
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] | 15.999996 | 32.319607 | pbe | true | 1531154cbb1acc3a90ab4f9a90546640_62_K8Np4F20 |
[
"F",
"La",
"Te"
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1,
1,
1
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0,
0
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[
0,
4.77230847,
0
],
[
0,
0,
4.77230847
]
] | agm002473717 | [
[
0,
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0
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[
0,
0,
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[
2.386154235,
0,
0
],
[
2.386154235,
2.386154235,
2.386154235
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[
0,
0,
0
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"F",
"F",
"F",
"Te",
"La"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.1594508,
0,
0
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[
0,
1.1594508,
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[
0,
0,
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] | -27.537696 | [
0.042,
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[
0,
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[
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 2.000001 | 2.601506 | pbe | true | cf83ca8955d1fad32c4639d0389b28d3_221_La1Te1F3 |
[
"F",
"La",
"Tm"
] | 16 | A6BC | F6LaTm | La2 Tm2 F12 | 3 | [
1,
1,
1
] | 3 | [
[
5.45015018,
0,
0
],
[
0,
5.45015018,
0
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[
0,
0,
7.99047183
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] | agm005820527 | [
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[
0,
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[
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0
],
[
3.722613461373313,
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0
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] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"La",
"La",
"Tm",
"Tm",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
2.3614378,
5e-8,
0
],
[
-5e-8,
2.3614378,
0
],
[
0,
0,
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] | -107.262785 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
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[
0,
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[
0,
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0
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[
0,
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[
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[
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[
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[
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0
],
[
-0.00149662,
0.00046562,
0
],
[
0.00149662,
-0.00046562,
0
]
] | 0.000002 | 0 | pbe | true | fee395dde7bdb1388b5d2c6dc4819b32_84_La2Tm2F12 |
[
"F",
"Li",
"Mn"
] | 8 | A2BC | FLi2Mn | Li4 Mn2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
5.95197641,
0,
0
],
[
0,
5.95197641,
0
],
[
2.9759882,
2.9759882,
4.1130222
]
] | agm002848083 | [
[
0,
0,
0
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[
5.9519764075,
2.9759882025,
2.0565111
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[
3.3277735198878196,
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2.6242028876121806,
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[
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[
2.975988205,
2.975988205,
0
],
[
2.9759882025,
5.9519764075,
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] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Mn",
"Mn",
"Li",
"Li",
"Li",
"Li",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.91742325,
0,
0
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[
0,
0.91742325,
0
],
[
0,
0,
1.6843162
]
] | -34.302382 | [
4.744,
4.743,
0.01,
0.011,
0.01,
0.01,
0.028,
0.028
] | [
[
0,
0,
0
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[
0,
0,
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[
0.00412367,
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[
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[
0,
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[
0,
0.00412367,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 11.023344 | 3.641994 | pbe | true | b17ac3aa43ddf09894b81ebfdb71a06d_122_Li4Mn2F2 |
[
"F",
"Li",
"Sr"
] | 5 | A3BC | FLiSr3 | Sr3 Li1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
5.57386186,
0,
0
],
[
0,
5.57386186,
0
],
[
0,
0,
5.57386186
]
] | agm002515198 | [
[
0,
2.78693093,
0
],
[
0,
0,
2.78693093
],
[
2.78693093,
0,
0
],
[
2.78693093,
2.78693093,
2.78693093
],
[
0,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Li",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.43780392,
0,
0
],
[
0,
0.43780392,
0
],
[
0,
0,
0.43780392
]
] | -13.671914 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.168234 | pbe | true | ed3b271b66f56c5a9f39d813bd0c1461_221_Sr3Li1F1 |
[
"F",
"Mn",
"Pd"
] | 14 | A5BC | F5MnPd | Mn2 Pd2 F10 | 3 | [
1,
1,
1
] | 3 | [
[
5.44701779,
0.11182534,
-0.99185381
],
[
-1.56552153,
4.90720476,
-1.49096758
],
[
0.59427221,
0.18031169,
7.34118096
]
] | agm005739098 | [
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6.0339703593460445,
0.29783250443497666,
6.343711718135986
],
[
4.9539397636997045,
2.661493278353682,
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[
2.410049430257677,
3.7527012051220896,
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[
3.4289593093467547,
1.438204350012696,
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[
4.591248490684434,
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5.2983879604364015
],
[
0.8590840490174141,
1.5557996146573942,
3.9591198618870753
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Mn",
"Mn",
"Pd",
"Pd",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] | [
[
2.1391318,
-0.1861323,
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],
[
-0.18613236,
2.9425747,
-0.04736194
],
[
-0.03245205,
-0.04736179,
2.1185591
]
] | -70.182451 | [
4.438,
4.039,
-0.282,
-0.282,
-0.011,
-0.011,
0,
-0.006,
-0.034,
-0.011,
-0.034,
-0.011,
-0.006,
0
] | [
[
0.00247115,
0.00010719,
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],
[
0.00180394,
0.00018502,
-0.00110533
],
[
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0.00231982
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[
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[
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[
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[
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0.0012649
],
[
0.00227535,
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0.00140316
],
[
-0.00219985,
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],
[
-0.00086311,
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[
0.00208808,
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],
[
0.00303921,
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0.00232836
],
[
-0.00210715,
-0.00135542,
-0.00102513
],
[
0.00113165,
0.00104628,
-0.00090568
]
] | 7.984241 | 3.970472 | pbe | true | 521251a6c3c45d20fb4988fd20f1fb82_2_Mn2Pd2F10 |
[
"F",
"Mn",
"Si"
] | 5 | A3BC | FMn3Si | Mn3 Si1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.87935897,
0,
0
],
[
0,
4.87935897,
0
],
[
0,
0,
4.87935897
]
] | agm002467570 | [
[
0,
0,
0
],
[
0,
2.439679485,
0
],
[
0,
0,
2.439679485
],
[
2.439679485,
0,
0
],
[
2.439679485,
2.439679485,
2.439679485
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Si",
"Mn",
"Mn",
"Mn",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.177595,
0,
0
],
[
0,
1.177595,
0
],
[
0,
0,
1.177595
]
] | -28.568023 | [
-0.121,
4.487,
4.546,
4.395,
0.119
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 14.062202 | 2.560604 | pbe | true | efeecdaa041cb55a1bbc09d7c137f4ff_221_Mn3Si1F1 |
[
"F",
"Mn",
"Sn"
] | 4 | A2BC | F2MnSn | Mn1 Sn1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
1.90686883,
0,
8.72141702
],
[
-0.95343442,
1.65139685,
8.72141702
],
[
-0.95343442,
-1.65139685,
8.72141702
]
] | agm002765052 | [
[
-4.999999969612645e-9,
0,
13.08212553
],
[
0,
0,
0
],
[
-8.71366713974029e-9,
-6.119200910025313e-17,
22.798657889051235
],
[
-1.2863327036329397e-9,
-3.9948232206761246e-18,
3.3655931709487663
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Mn",
"Sn",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.8165987,
0,
0
],
[
0,
1.8165987,
0
],
[
0,
0,
6.5173798
]
] | -22.432151 | [
4.694,
-0.007,
0.059,
0.059
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00465121
],
[
0,
0,
0.00465121
]
] | 4.982529 | 0.846522 | pbe | true | 2c04c5e06626d8fa0ccfe3fdaf06c6d9_166_Mn1Sn1F2 |
[
"F",
"Mn",
"W"
] | 5 | A3BC | FMnW3 | Mn1 W3 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.32043759,
0,
0
],
[
0,
4.32043759,
0
],
[
0,
0,
4.32043759
]
] | agm002474087 | [
[
2.160218795,
2.160218795,
2.160218795
],
[
0,
2.160218795,
0
],
[
0,
0,
2.160218795
],
[
2.160218795,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Mn",
"W",
"W",
"W",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.49208808,
0,
0
],
[
0,
0.49208808,
0
],
[
0,
0,
0.49208808
]
] | -23.932653 | [
4.33,
0.085,
0.094,
0.047,
0.01
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.605646 | 2.178098 | pbe | true | 3dfabebb9f9b807e84bc1071cd311193_221_Mn1W3F1 |
[
"F",
"Mn",
"Zn"
] | 5 | A3BC | F3MnZn | Mn1 Zn1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.1293045,
0,
0
],
[
0,
4.1293045,
0
],
[
0,
0,
4.1293045
]
] | agm002471333 | [
[
0,
0,
0
],
[
2.06465225,
2.06465225,
2.06465225
],
[
0,
2.06465225,
0
],
[
0,
0,
2.06465225
],
[
2.06465225,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Zn",
"Mn",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
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0
],
[
5.936378236245248,
4.4704307237547525,
0
],
[
4.4704307237547525,
1.001494403754752,
0
],
[
1.001494403754752,
2.467441916245248,
0
],
[
0,
0,
0
],
[
3.46893632,
3.46893632,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"S",
"S",
"S",
"S",
"Os",
"Os",
"Os",
"Os",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-1.3588784,
0,
0
],
[
0,
-1.3588784,
0
],
[
0,
0,
-0.7967549
]
] | -62.333693 | [
0,
0,
0,
0,
-0.001,
0.001,
0,
0,
-0.001,
0.001
] | [
[
0.00296487,
0.00296487,
0
],
[
0.00296487,
-0.00296487,
0
],
[
-0.00296487,
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0
],
[
-0.00296487,
0.00296487,
0
],
[
-0.00719864,
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0
],
[
-0.00719864,
0.00719864,
0
],
[
0.00719864,
0.00719864,
0
],
[
0.00719864,
-0.00719864,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 7.037147 | pbe | true | ebb95fd858d13ea98cf548e1a8d5516d_127_Os4S4F2 |
[
"F",
"Os",
"Se"
] | 5 | A3BC | F3OsSe | Os1 Se1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.18884198,
0,
0
],
[
0,
4.18884198,
0
],
[
0,
0,
4.18884198
]
] | agm002472518 | [
[
0,
0,
0
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[
2.09442099,
2.09442099,
2.09442099
],
[
0,
2.09442099,
0
],
[
0,
0,
2.09442099
],
[
2.09442099,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Os",
"Se",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-2.6193352,
0,
0
],
[
0,
-2.6193352,
0
],
[
0,
0,
-2.6193352
]
] | -21.085788 | [
1.374,
-0.017,
0.054,
0.034,
0.049
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.542669 | 6.783725 | pbe | true | a31a595b7f7609329569b8d7631370dc_221_Os1Se1F3 |
[
"F",
"P",
"Zr"
] | 8 | A2BC | F2PZr | Zr2 P2 F4 | 3 | [
1,
1,
1
] | 3 | [
[
3.91063668,
0,
0
],
[
0,
3.91063668,
0
],
[
1.95531834,
1.95531834,
7.69804385
]
] | agm002824824 | [
[
1.95531834,
1.95531834,
0
],
[
1.95531834,
3.91063668,
3.849021925
],
[
0,
0,
0
],
[
3.91063668,
1.95531834,
3.849021925
],
[
3.2871217565505564,
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1.9245109625
],
[
0.6235149234494436,
2.93297751,
1.9245109625
],
[
2.93297751,
2.5788332634494435,
5.7735328875
],
[
4.88829585,
5.242440096550556,
5.7735328875
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"Zr",
"Zr",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.8308396,
0,
0
],
[
0,
1.8308396,
0
],
[
0,
0,
1.548339
]
] | -50.165463 | [
0.3,
0.3,
0.07,
0.07,
0.054,
0.054,
0.054,
0.054
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0.00347748,
0,
0
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[
-0.00347748,
0,
0
],
[
0,
-0.00347748,
0
],
[
0,
0.00347748,
0
]
] | 1.699698 | 4.125328 | pbe | true | a3a2553103c16d4a824c18a0fc7d187b_122_Zr2P2F4 |
[
"F",
"Pb",
"Se"
] | 5 | A3BC | F3PbSe | Pb1 Se1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.53899693,
0,
0
],
[
0,
4.53899693,
0
],
[
0,
0,
4.53899693
]
] | agm002473681 | [
[
2.269498465,
2.269498465,
2.269498465
],
[
0,
0,
0
],
[
0,
2.269498465,
0
],
[
0,
0,
2.269498465
],
[
2.269498465,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Pb",
"Se",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.1776861,
0,
0
],
[
0,
1.1776861,
0
],
[
0,
0,
1.1776861
]
] | -17.569433 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.448417 | pbe | true | b47d7d0c27ed53f3b6438078253dceb7_221_Pb1Se1F3 |
[
"F",
"Pd",
"Te"
] | 6 | ABC | FPdTe | Te2 Pd2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
4.49578558,
0.05683493,
-1.07325377
],
[
-0.05122723,
4.062286,
0.00642305
],
[
-1.78924534,
-0.03929483,
6.94431487
]
] | agm003603611 | [
[
2.887683040561756,
0.326477368004094,
-0.15604437218299708
],
[
3.3827814084869834,
2.3618295537898515,
2.489782369096592
],
[
1.7470255923056268,
0.31049802510152424,
2.1544994659923464
],
[
0.027646182200599223,
2.3209615511508646,
1.2524523023872307
],
[
0.8559524553314654,
0.3046155356957704,
4.10779931907448
],
[
-0.8707251221736221,
2.287485146994927,
6.243274063580408
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Te",
"Te",
"Pd",
"Pd",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.6881598,
0.02240012,
-0.02261773
],
[
0.02240011,
0.99957275,
0.02286033
],
[
-0.02261781,
0.02286031,
0.70045906
]
] | -25.468031 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00097159,
0.00057922,
-0.00028241
],
[
-0.0001872,
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-0.00016711
],
[
-0.00303171,
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-0.00577133
],
[
0.00154591,
0.00058868,
0.0025249
],
[
0.00354488,
-0.00047042,
-0.00526917
],
[
-0.00284347,
0.00068075,
0.00896512
]
] | 0 | 3.252078 | pbe | true | f4bd1a66dbe6ce7257c99a7273c9d7c0_2_Te2Pd2F2 |
[
"F",
"Pm",
"Sb"
] | 16 | A2BC | FPm2Sb | Pm8 Sb4 F4 | 3 | [
1,
1,
1
] | 3 | [
[
7.77969033,
0,
0.57204438
],
[
0,
7.52229053,
0
],
[
0.76370393,
0,
7.67940288
]
] | agm003633867 | [
[
3.8252534048567304,
5.625943353366969,
1.0812344261794087
],
[
7.715098569856732,
5.657492441633031,
1.3672566161794086
],
[
6.828101577014307,
2.484578185191278,
3.9303999464984676
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[
0.8282956901432694,
1.8647980883669688,
6.884190643820591
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[
1.7152926829856943,
5.037712344808723,
4.3210473135015315
],
[
5.605137847985694,
6.245723450191278,
4.607069503501532
],
[
4.718140855143269,
1.8963471766330313,
7.170212833820591
],
[
2.9382564120143058,
1.276567079808722,
3.6443777564984674
],
[
1.8272941293827558,
3.194651118494673,
1.412634415545595
],
[
2.826254965617244,
6.955796383494673,
6.552790654454404
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[
5.717139294382756,
0.5664941465053269,
1.6986566055455952
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[
6.716100130617244,
4.327639411505327,
6.838812844454405
],
[
5.06915960382467,
1.1156426432775268,
4.865882869785497
],
[
1.1793144388246695,
2.645502621722473,
4.579860679785497
],
[
3.474234656175331,
6.406647886722474,
3.3855643902145025
],
[
7.364079821175331,
4.876787908277527,
3.6715865802145027
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Sb",
"Sb",
"Sb",
"Sb",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.4632834,
0,
0.07377136
],
[
0,
0.46123928,
0
],
[
0.07377137,
0,
0.62809336
]
] | -89.967489 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0012579,
0.00085435,
-0.00025532
],
[
-0.0012579,
-0.00085435,
-0.00025532
],
[
0.00161532,
-0.00441191,
0.00042395
],
[
0.0012579,
0.00085435,
0.00025532
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[
-0.00161532,
0.00441191,
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[
-0.00161532,
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[
0.0012579,
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0.00025532
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[
0.00161532,
0.00441191,
0.00042395
],
[
-0.00144356,
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-0.00220296
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[
0.00144356,
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0.00220296
],
[
-0.00144356,
0.00205799,
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],
[
0.00144356,
0.00205799,
0.00220296
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[
0.00187891,
0.00385428,
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],
[
0.00187891,
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],
[
-0.00187891,
-0.00385428,
0.00321211
],
[
-0.00187891,
0.00385428,
0.00321211
]
] | -0.000101 | 7.802123 | pbe | true | 5ac33daed2bff09ada64362c40c64898_14_Pm8Sb4F4 |
[
"F",
"Pt",
"Se"
] | 4 | A2BC | FPtSe2 | Pt1 Se2 F1 | 3 | [
1,
1,
1
] | 3 | [
[
2.58894985,
0,
5.28390237
],
[
-1.29447492,
2.24209634,
5.28390237
],
[
-1.29447492,
-2.24209634,
5.28390237
]
] | agm002764869 | [
[
8.52690136874033e-9,
1.2392994276933687e-17,
13.516594196347825
],
[
1.4730986929161981e-9,
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2.3351129136521758
],
[
0,
0,
0
],
[
4.999999969612645e-9,
0,
7.925853555
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Se",
"Se",
"Pt",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.17003141,
0,
0
],
[
0,
0.17003141,
0
],
[
0,
0,
1.1063263
]
] | -14.898872 | [
0.004,
0.004,
0.265,
0.001
] | [
[
0,
0,
-0.01706401
],
[
0,
0,
0.01706401
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.342762 | 4.494001 | pbe | true | 3309dd9a0d5945ebd1f5ff2819f1ebd3_166_Pt1Se2F1 |
[
"Ge",
"Hf",
"Te"
] | 11 | A8B2C | GeHf8Te2 | Hf8 Ge1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
5.36270656,
-0.33074565,
-0.49642613
],
[
-1.35282017,
7.4032682,
-0.48591277
],
[
-1.35282017,
-3.29974829,
6.64500959
]
] | agm003534673 | [
[
2.6609255258353386,
4.144264795042711,
3.634811622700111
],
[
2.6609255258353386,
1.7582737590669768,
5.22448653772016
],
[
0.09338672034580034,
2.3924630624074363,
3.5909199794333877
],
[
1.3285331100000002,
4.885612098067376,
0.8330911670671359
],
[
1.32853311,
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4.829579522932864
],
[
2.5636794996542,
1.380311197592564,
2.071750710566612
],
[
-0.0038593058353378804,
2.014500500933024,
0.4381841522798396
],
[
-0.003859305835337901,
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2.0278590672998886
],
[
2.68135328,
-0.165372825,
-0.248213065
],
[
-1.35282017,
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4.48474044490129
],
[
-1.35282017,
4.1608550708757495,
1.6743563750987096
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Ge",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.7272727272727273,
0.18181818181818182
] | [
[
0.99185187,
-0.02270535,
-0.03407914
],
[
-0.02270531,
0.9903284,
-0.01426355
],
[
-0.03407908,
-0.01426355,
0.97842294
]
] | -91.464427 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00323294,
-0.0007762,
0.00516863
],
[
0.00323294,
0.00506885,
0.00127434
],
[
0.0010707,
0.001012,
0.00151894
],
[
0,
-0.00116848,
0.00077851
],
[
0,
0.00116848,
-0.00077851
],
[
-0.0010707,
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],
[
-0.00323294,
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-0.00127434
],
[
-0.00323294,
0.0007762,
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],
[
0,
0,
0
],
[
0,
0.00077074,
-0.00051351
],
[
0,
-0.00077074,
0.00051351
]
] | 0.000012 | 9.640188 | pbe | true | d9548b0eb3ca0ec24e030a577dc4e7ab_12_Hf8Ge1Te2 |
[
"F",
"Rb",
"Ti"
] | 4 | A2BC | FRb2Ti | Rb2 Ti1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.35878542,
4.35878542
],
[
4.35878542,
0,
4.35878542
],
[
4.35878542,
4.35878542,
0
]
] | agm002673410 | [
[
0,
0,
0
],
[
2.17939271,
2.17939271,
2.17939271
],
[
6.53817813,
6.53817813,
6.53817813
],
[
4.35878542,
4.35878542,
4.35878542
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"F",
"Rb",
"Rb",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.5548136,
0,
0
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[
0,
0.5548136,
0
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[
0,
0,
0.5548136
]
] | -11.464223 | [
0.003,
0.022,
0.022,
2.185
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.000001 | 0 | pbe | true | 6b097b6fc18d5027c9fac30c77150586_225_Rb2Ti1F1 |
[
"F",
"Rh",
"W"
] | 5 | A3BC | FRhW3 | Rh1 W3 F1 | 3 | [
1,
1,
1
] | 3 | [
[
5.10486537,
0,
0
],
[
0,
5.10486537,
0
],
[
0,
0,
5.10486537
]
] | agm002471984 | [
[
0,
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0
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[
0,
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0
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[
0,
0,
2.552432685
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[
2.552432685,
0,
0
],
[
2.552432685,
2.552432685,
2.552432685
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"W",
"W",
"W",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.3010499,
0,
0
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[
0,
-0.3010499,
0
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[
0,
0,
-0.3010499
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] | -23.921779 | [
-0.189,
2.714,
2.705,
2.87,
0.151
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[
0,
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 9.562964 | 1.892588 | pbe | true | d6fc2185bdf21b4d591c0b1a69f73aa6_221_Rh1W3F1 |
[
"F",
"Rh",
"Y"
] | 5 | A3BC | F3RhY | Y1 Rh1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.42757178,
0,
0
],
[
0,
4.42757178,
0
],
[
0,
0,
4.42757178
]
] | agm002472576 | [
[
0,
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0
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[
2.21378589,
2.21378589,
2.21378589
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[
0,
2.21378589,
0
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[
0,
0,
2.21378589
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[
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Rh",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.7443901,
0,
0
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[
0,
0.7443901,
0
],
[
0,
0,
0.7443901
]
] | -30.613056 | [
-0.008,
1.17,
0.002,
0.004,
0.004
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[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.298471 | 5.711857 | pbe | true | 2e6d2aba5518f3d7034c42b05c25896f_221_Y1Rh1F3 |
[
"F",
"S",
"Tl"
] | 12 | A3B2C | FS2Tl3 | Tl6 S4 F2 | 3 | [
1,
1,
1
] | 3 | [
[
8.03545349,
-3e-8,
0
],
[
-2.9e-7,
7.4462828,
0
],
[
0,
0,
18.20215888
]
] | agm2000088652 | [
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1.947688241660478,
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10.45195557362462
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[
6.087761837245149,
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[
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],
[
4.01772911122122,
3.2036825909200943,
9.717483719067927
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"S",
"S",
"S",
"S",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.3333333333333333,
0.5
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[
0.13086867,
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0
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[
-1e-8,
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],
[
0,
0.00593541,
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]
] | -42.66896 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00055647,
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[
-0.00055647,
0.00097162,
-0.00135365
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[
0.00055647,
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[
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[
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[
0,
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[
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[
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[
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[
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[
0,
-0.00148998,
-0.00053729
],
[
0,
-0.00148998,
-0.00053729
]
] | 0 | -0.000156 | pbe | true | 36ac163f65afb5826aece797c2e6958b_8_Tl6S4F2 |
[
"F",
"Sb",
"Si"
] | 6 | ABC | FSbSi | Si2 Sb2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
5.05594761,
-0.02681929,
-0.8622956
],
[
0.91718111,
5.10520399,
0.45508211
],
[
-0.02023051,
0.56042771,
6.01771655
]
] | agm001015436 | [
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1.691039686839644,
4.422224908429591,
0.8670858036389785
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[
4.409638718619821,
3.892441376436958,
2.409299003140968
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3.342322950017538
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3.381446297737363,
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5.43995485058125
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[
4.110334938107141,
4.401757245928198,
3.9486415329864135
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[
4.987012337838722,
0.5858413927572863,
4.3435082623506
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"F",
"F",
"Sb",
"Sb",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.8040355,
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0.13853762
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[
-0.00971757,
0.6828878,
-0.2479357
],
[
0.1385376,
-0.24793573,
0.86885583
]
] | -29.389751 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00211247,
0.00188229,
0.00354625
],
[
-0.00444575,
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[
0.0003646,
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0.00057235
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[
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[
-0.00147293,
0.0004507,
-0.00037336
],
[
0.00419721,
0.00017139,
-0.00282692
]
] | 0 | -0.000685 | pbe | true | 65146a756dfc1ed8cda31a1f744a8f6b_1_Si2Sb2F2 |
[
"F",
"Sc",
"Ta"
] | 5 | A3BC | F3ScTa | Sc1 Ta1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.27650368,
0,
0
],
[
0,
4.27650368,
0
],
[
0,
0,
4.27650368
]
] | agm002471436 | [
[
0,
0,
0
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[
0,
2.13825184,
0
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[
0,
0,
2.13825184
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[
2.13825184,
0,
0
],
[
2.13825184,
2.13825184,
2.13825184
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"F",
"F",
"F",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.06300548,
0,
0
],
[
0,
0.06300548,
0
],
[
0,
0,
0.06300548
]
] | -31.261234 | [
0.33,
0.102,
0.061,
0.081,
2.527
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.615018 | 5.169349 | pbe | true | b232f14201e68e7c1e5f3e3d167f400d_221_Sc1Ta1F3 |
[
"F",
"Se",
"Y"
] | 5 | A3BC | FSeY3 | Y3 Se1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.83416532,
0,
0
],
[
0,
4.83416532,
0
],
[
0,
0,
4.83416532
]
] | agm002473195 | [
[
0,
2.41708266,
0
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[
0,
0,
2.41708266
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[
2.41708266,
0,
0
],
[
2.41708266,
2.41708266,
2.41708266
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[
0,
0,
0
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Se",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.7115928,
0,
0
],
[
0,
0.7115928,
0
],
[
0,
0,
0.7115928
]
] | -29.62627 | [
0,
-0.001,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 6.78178 | pbe | true | 720ffe7a95de61dfeca3d6fa65058d7d_221_Y3Se1F1 |
[
"F",
"Sr",
"Yb"
] | 8 | A6BC | F6SrYb | Sr1 Yb1 F6 | 3 | [
1,
1,
1
] | 3 | [
[
6.58016969,
0,
0
],
[
3.29008485,
5.69859411,
0
],
[
3.29008485,
1.89953137,
5.37268606
]
] | agm002270316 | [
[
6.5801696949999995,
3.79906274,
2.68634303
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[
0,
0,
0
],
[
4.858588975923615,
2.805107648889652,
4.09200780253666
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[
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1.2806782574633406
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[
4.858588975923615,
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1.2806782574633406
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[
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4.09200780253666
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[
6.580169697616317,
5.786972922220698,
4.09200780253666
],
[
6.580169692383683,
1.8111525577793033,
1.2806782574633406
]
] | [{"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Sr",
"Yb",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
1.5630709,
0,
0
],
[
0,
1.5630709,
0
],
[
0,
0,
1.5630709
]
] | -36.911144 | [
-0.008,
-0.037,
0.229,
0.229,
0.337,
0.337,
0.314,
0.314
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01171389,
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[
0.01171389,
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[
-0.01171389,
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[
0.01171389,
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],
[
0,
0.01352603,
0.00956435
],
[
0,
-0.01352603,
-0.00956435
]
] | 2.000042 | 13.051779 | pbe | true | f1ab5c81be27d153e158f095c11f257d_225_Sr1Yb1F6 |
[
"F",
"Ta",
"Tl"
] | 5 | A3BC | F3TaTl | Ta1 Tl1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
4.37800421,
0,
0
],
[
0,
4.37800421,
0
],
[
0,
0,
4.37800421
]
] | agm002470301 | [
[
2.189002105,
2.189002105,
2.189002105
],
[
0,
2.189002105,
0
],
[
0,
0,
2.189002105
],
[
2.189002105,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Tl",
"F",
"F",
"F",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
2.1974628,
0,
0
],
[
0,
2.1974628,
0
],
[
0,
0,
2.1974628
]
] | -28.032059 | [
0.073,
0.045,
0.028,
0.09,
1.784
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.759814 | 2.369973 | pbe | true | df897c3056206a8d7eb58cfe77a0526b_221_Ta1Tl1F3 |
[
"Fe",
"Gd",
"Zn"
] | 9 | ABC | FeGdZn | Gd3 Zn3 Fe3 | 3 | [
1,
1,
1
] | 3 | [
[
3.9196031,
0,
0
],
[
0,
7.03590233,
0
],
[
0,
-3.51795117,
6.09327016
]
] | agm002274754 | [
[
1.95980155,
2.6686955165246693,
4.622316233908589
],
[
1.95980155,
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[
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[
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[
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[
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2.0310900330224326
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Zn",
"Gd",
"Gd",
"Gd",
"Fe",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
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0
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[
0,
4.1741905,
0
],
[
0,
0,
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]
] | -71.742274 | [
0.031,
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0.033,
7.259,
7.248,
7.245,
-2.037,
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[
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0,
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[
0,
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[
0,
0,
0
]
] | 16.56987 | 13.69066 | pbe | true | 65673cdea1d6be1bfc1a3baf7e641b54_189_Gd3Zn3Fe3 |
[
"Fe",
"H",
"Pr"
] | 11 | A8B2C | Fe2H8Pr | Pr1 Fe2 H8 | 3 | [
1,
1,
1
] | 3 | [
[
3.64714088,
0.22556349,
0.33855505
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[
-0.2845094,
4.7535781,
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[
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] | agm003535541 | [
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Pr",
"Fe",
"Fe",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
13.764485,
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[
0.1181801,
12.7462225,
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],
[
0.17738008,
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12.648483
]
] | -50.053581 | [
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0.311,
0.311,
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-0.002,
-0.002,
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[
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[
0,
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[
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0.00693638
],
[
-0.00131074,
0.00397403,
0.00848754
]
] | 0.552399 | 4.652247 | pbe | true | ee465fcbd50ae5ef88abb9f81466288f_12_Pr1Fe2H8 |
[
"Fe",
"H",
"Sb"
] | 6 | ABC | FeHSb | Fe2 Sb2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
4.85418027,
-0.00407829,
-0.0032318
],
[
2.4230278,
4.4713231,
0.40603063
],
[
2.42316123,
1.38679343,
4.27020226
]
] | agm003610674 | [
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[
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Fe",
"Fe",
"Sb",
"Sb",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0.04180024
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[
0.02119548,
4.781782,
0.15003344
],
[
0.04180039,
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4.773923
]
] | -30.837511 | [
1.394,
1.394,
-0.039,
-0.039,
-0.022,
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] | [
[
0.00360946,
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[
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[
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[
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[
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[
-0.00016489,
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0.00457929
]
] | 2.615753 | 3.128488 | pbe | true | 74960ffc164d4b321a80ecb2686be9d1_74_Fe2Sb2H2 |
[
"Fe",
"H",
"Ta"
] | 5 | A3BC | FeHTa3 | Ta3 Fe1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.09757597,
0,
0
],
[
0,
4.09757597,
0
],
[
0,
0,
4.09757597
]
] | agm002495330 | [
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[
0,
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[
0,
0,
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"H",
"Fe",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
4.404463,
0,
0
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[
0,
4.404463,
0
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[
0,
0,
4.404463
]
] | -46.446485 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.003082 | 5.060272 | pbe | true | 4cc26fcfd0b26f17b4155c16472f72bf_221_Ta3Fe1H1 |
[
"Fe",
"Hf",
"In"
] | 6 | A4BC | Fe4HfIn | Hf1 In1 Fe4 | 3 | [
1,
1,
1
] | 3 | [
[
4.92426263,
0.00005487,
0.00004559
],
[
2.46217885,
4.26453011,
0.00005641
],
[
2.4621844,
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4.02062159
]
] | agm002272178 | [
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3.6979065895330194,
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Hf",
"Fe",
"Fe",
"Fe",
"Fe",
"In"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
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0.01626688
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[
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8.919224,
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[
0.0162665,
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8.498449
]
] | -47.563486 | [
-0.506,
1.913,
1.912,
1.908,
1.908,
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[
0.00326666,
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[
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[
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[
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0.02909154
],
[
0.00626088,
0.00176179,
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]
] | 6.841227 | 3.951423 | pbe | true | f6b5875b866c7e314dc43638e92253ad_216_Hf1In1Fe4 |
[
"Fe",
"Hf",
"Si"
] | 8 | A2BC | FeHf2Si | Hf4 Fe2 Si2 | 3 | [
1,
1,
1
] | 3 | [
[
3.52773516,
0,
0
],
[
0,
9.90715334,
0
],
[
0,
0,
3.83858052
]
] | agm002021487 | [
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0,
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0
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[
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[
0,
8.175267319688523,
0
],
[
1.76386758,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si",
"Hf",
"Hf",
"Hf",
"Hf",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.5235603,
0,
0
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[
0,
2.4134853,
0
],
[
0,
0,
2.3596845
]
] | -72.153239 | [
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0.005,
-0.109,
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] | [
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[
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[
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[
0,
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[
0,
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[
0,
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0
]
] | 0.895951 | 6.56265 | pbe | true | aaad6001905b2c56f91e2ffee2a6c714_59_Hf4Fe2Si2 |
[
"Fe",
"Hf",
"Si"
] | 24 | A2BC | FeHfSi2 | Hf6 Fe6 Si12 | 3 | [
1,
1,
1
] | 3 | [
[
-2.55307647,
3.81490248,
9.7748917
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[
2.55307647,
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[
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] | agm005218906 | [
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[
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[
2.55307647,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Hf",
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"Fe",
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"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
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[
0,
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[
0,
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] | -182.196952 | [
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0,
0,
0.004,
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0,
0.0023771,
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],
[
0,
-0.0023771,
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]
] | 0.770947 | 17.44842 | pbe | true | e7a22260f538e3e4b958e0aef72ea725_71_Hf6Fe6Si12 |
[
"Ge",
"Hf",
"Y"
] | 5 | A3BC | GeHfY3 | Y3 Hf1 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
5.48790961,
0,
0
],
[
0,
5.48790961,
0
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[
0,
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] | agm002485999 | [
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[
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Ge",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
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[
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[
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[
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[
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[
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] | 0 | 3.833393 | pbe | true | aad61dab5c9336be4a7887bc99eeb81c_221_Y3Hf1Ge1 |
[
"Fe",
"Hf",
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1,
1,
1
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[
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[
0,
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[
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] | 4.974117 | 8.783834 | pbe | true | 298b5d7c8f0a99390dab15c524f67a54_221_Sr3Hf1Fe1 |
[
"Fe",
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1,
1,
1
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"Hf",
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"Fe",
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[
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1,
1,
1
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] | 4.003438 | 18.142454 | pbe | true | e90106a19b2bef5338ea761637374b13_64_Sm10Fe4Hg4 |
[
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1,
1,
1
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] | 2.682773 | 2.788708 | pbe | true | 38878755379c43083a5813c9d6332484_12_Tl1Fe1Hg2 |
[
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1,
1,
1
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0
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] | 7.999998 | 5.670908 | pbe | true | 1c7ed255db7145eee3df0528b892d05f_38_Na2Fe2I6 |
[
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1,
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1
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[
0.00062716,
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],
[
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[
0.00062716,
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[
0,
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],
[
0,
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],
[
0,
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],
[
0,
0.00013717,
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],
[
0,
0.00301521,
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],
[
0,
0.00301521,
0.00088808
],
[
0,
-0.00301521,
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],
[
0,
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[
0,
0.00048598,
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[
0,
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],
[
0,
-0.00048598,
0.00091454
],
[
0,
0.00048598,
0.00091454
]
] | 0.033312 | 2.655909 | pbe | true | ad1eddffc3e8ac0303da8663cbc5a669_62_Na4Fe4I20 |
[
"Fe",
"I",
"Th"
] | 11 | A8B2C | Fe2I8Th | Th1 Fe2 I8 | 3 | [
1,
1,
1
] | 3 | [
[
8.20958382,
0.84290681,
-0.58382553
],
[
0.64438176,
9.13253788,
-0.81171614
],
[
1.29368417,
-0.84290721,
8.12800465
]
] | agm005878827 | [
[
7.880120014010133,
2.304425738559904,
6.2448918547689445
],
[
8.514032537450861,
6.8281114785198955,
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[
3.7065998708230277,
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5.088499441956067
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[
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1.6439635380439321
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[
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[
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[
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[
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[
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3.58070206205604,
0.6726891273051184
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[
0,
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0
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"Fe",
"Fe",
"Th"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
0.4937028,
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[
-0.06284707,
0.46944538,
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],
[
0.05634326,
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]
] | -42.963634 | [
0.078,
0.078,
0.167,
0.167,
0.078,
0.078,
0.072,
0.072,
3.28,
3.28,
-0.098
] | [
[
-0.00180984,
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],
[
0.00334896,
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],
[
0.00167873,
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[
-0.00167873,
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[
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[
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[
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[
-0.00265007,
-0.00478624,
0.00333824
],
[
0,
0,
0
]
] | 8.000002 | 8.204636 | pbe | true | a99850630c59c16bfe0cf6210a8be09a_12_Th1Fe2I8 |
[
"Fe",
"In",
"Tb"
] | 6 | A4BC | Fe4InTb | Tb1 In1 Fe4 | 3 | [
1,
1,
1
] | 3 | [
[
5.06344905,
0.00004474,
0.00003427
],
[
2.53176328,
4.38503967,
0.00006258
],
[
2.53176543,
1.46169642,
4.13424265
]
] | agm002272184 | [
[
5.0634881753048715,
5.846603764400884,
4.134214234384119
],
[
3.8011678192316665,
3.6519808845002064,
2.5823641725372184
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[
5.063388723050209,
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2.582324964029717
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[
6.325574723066105,
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2.582355336072276
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[
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0.5212393294278125
],
[
2.5316979049897554,
1.4615559681333934,
1.0334839985090818
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Tb",
"Fe",
"Fe",
"Fe",
"Fe",
"In"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
5.893727,
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[
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6.1585507,
-0.07943231
],
[
-0.03208792,
-0.07943248,
6.309119
]
] | -41.53234 | [
-0.419,
2.107,
2.11,
2.106,
2.111,
-0.11
] | [
[
0.0006758,
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0.0014161
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[
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],
[
0.00002903,
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[
0.01607969,
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],
[
0.0000417,
0.00064694,
-0.02698244
],
[
0.00039919,
0.00230215,
0.00198358
]
] | 7.797139 | 6.672712 | pbe | true | fac4a815511b840bc5b4f433444961c1_216_Tb1In1Fe4 |
[
"Fe",
"In",
"Te"
] | 4 | A2BC | Fe2InTe | In1 Fe2 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
5.41832076,
0.00119734,
0
],
[
2.61718399,
4.74431757,
0
],
[
-4.01775541,
-2.37275924,
2.75424333
]
] | agm004171886 | [
[
0,
0,
0
],
[
1.3085904774999997,
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1.377121665
],
[
4.017752375000001,
2.372757455,
0
],
[
2.7091588625000003,
0.0005977774999998964,
1.377121665
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Fe",
"Fe",
"In",
"Te"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
5.103104,
0.19691966,
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],
[
0.19691966,
4.8859577,
-0.0000031
],
[
-0.00000525,
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4.7696424
]
] | -20.815239 | [
2.401,
2.367,
-0.08,
0.02
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.669041 | 4.315109 | pbe | true | 7b67d0508a717aea8d7cc2fa405257ad_119_In1Fe2Te1 |
[
"Fe",
"Ir",
"Li"
] | 4 | A2BC | Fe2IrLi | Li1 Fe2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
2.64184372,
0,
0
],
[
0,
2.64184372,
0
],
[
0,
0,
7.77933912
]
] | agm004259953 | [
[
0,
0,
0.1083662717349912
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[
0,
0,
3.781303288265009
],
[
1.32092186,
1.32092186,
1.94483478
],
[
1.32092186,
1.32092186,
5.8345043400000005
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Fe",
"Fe",
"Ir",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.312634,
0,
0
],
[
0,
4.312634,
0
],
[
0,
0,
3.6368656
]
] | -26.929211 | [
2.571,
2.571,
0.031,
-0.056
] | [
[
0,
0,
0.00571578
],
[
0,
0,
-0.00571578
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.13388 | 4.376319 | pbe | true | cf5238b021a2b755224c8a7bf93d9f60_123_Li1Fe2Ir1 |
[
"Fe",
"Ir",
"Os"
] | 8 | A2BC | FeIrOs2 | Fe2 Ir2 Os4 | 3 | [
1,
1,
1
] | 3 | [
[
5.21558841,
0,
0
],
[
0,
5.21558841,
0
],
[
2.6077942,
2.6077942,
5.72061158
]
] | agm002830174 | [
[
0,
0,
0
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[
5.2155884075,
2.6077942025,
2.86030579
],
[
3.7760215950731357,
1.30389710125,
1.430152895
],
[
1.4395668124268632,
3.91169130625,
1.430152895
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[
3.9116913037499996,
4.047361014926864,
4.290458685
],
[
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6.383815797573136,
4.290458685
],
[
2.607794205,
2.607794205,
0
],
[
2.6077942025,
5.2155884075,
2.86030579
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Os",
"Os",
"Os",
"Os",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.7268162,
0,
0
],
[
0,
3.7268162,
0
],
[
0,
0,
1.41147
]
] | -69.931023 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
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0,
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[
0.0134554,
0,
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[
0,
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0
],
[
0,
-0.0134554,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 8.243667 | pbe | true | 1234cb718683ba83183a5b5d9473ae93_122_Fe2Ir2Os4 |
[
"Fe",
"Ir",
"Re"
] | 4 | A2BC | Fe2IrRe | Fe2 Re1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.59589778,
0.02514575,
1e-8
],
[
1.5692665,
4.31975825,
1e-8
],
[
-3.08258126,
-2.17245138,
2.62698617
]
] | agm003810579 | [
[
0,
0,
0
],
[
0.7846336899999999,
2.1598794349999997,
1.3134930949999999
],
[
3.0825821399999995,
2.172452,
1e-8
],
[
2.29794933,
0.012573184999999931,
1.3134930949999999
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Fe",
"Fe",
"Ir",
"Re"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
6.5974903,
0.20954262,
0.00000213
],
[
0.20954262,
6.447837,
0.0000015
],
[
0.00000213,
0.0000015,
6.300169
]
] | -38.368652 | [
1.644,
2.088,
-0.053,
-0.392
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.269228 | 4.257085 | pbe | true | a1ce6e3be7d727dc7136a6a784d0770f_119_Fe2Re1Ir1 |
[
"Fe",
"Ir",
"Sb"
] | 3 | ABC | FeIrSb | Fe1 Sb1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.70723741,
-0.01011618,
0
],
[
2.07927849,
4.2231253,
0
],
[
-3.39325935,
-2.10650543,
2.4913073
]
] | agm004152683 | [
[
3.3449161972442996,
2.076494426038241,
2.4913073
],
[
-1.1108789939641461,
-0.6896238670631325,
2.4913073
],
[
4.552475896719846,
2.826136821024893,
0
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Fe",
"Ir",
"Sb"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.53178,
0.12398255,
-0.00000132
],
[
0.12398255,
2.4090304,
-8.2e-7
],
[
-0.00000132,
-8.2e-7,
2.3320582
]
] | -20.81651 | [
2.818,
0.319,
-0.024
] | [
[
-0.00137038,
-0.00085072,
0
],
[
0.00001395,
0.00000866,
0
],
[
0.00135643,
0.00084206,
0
]
] | 3.17311 | 2.178322 | pbe | true | 69c67fc156eaceca315a9310fb555ef6_107_Fe1Sb1Ir1 |
[
"Fe",
"Ir",
"Sb"
] | 5 | A3BC | FeIrSb3 | Fe1 Sb3 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.79522222,
0,
0
],
[
0,
4.79522222,
0
],
[
0,
0,
4.79522222
]
] | agm002478131 | [
[
0,
2.39761111,
0
],
[
0,
0,
2.39761111
],
[
2.39761111,
0,
0
],
[
2.39761111,
2.39761111,
2.39761111
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Sb",
"Sb",
"Sb",
"Ir",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
2.013024,
0,
0
],
[
0,
2.013024,
0
],
[
0,
0,
2.013024
]
] | -25.930536 | [
0.008,
0.024,
-0.007,
-0.059,
0.662
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.677639 | 4.144786 | pbe | true | 7a0de5d35b2d522b4b7f0c378b78a5bf_221_Fe1Sb3Ir1 |
[
"Fe",
"Ir",
"Ta"
] | 6 | A4BC | FeIrTa4 | Ta4 Fe1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.75647173,
3.75647173
],
[
3.75647173,
0,
3.75647173
],
[
3.75647173,
3.75647173,
0
]
] | agm005469746 | [
[
2.818392198980324,
2.818392198980324,
4.694551298584393
],
[
2.8183921989803236,
4.694551298584393,
2.818392198980324
],
[
4.694551298584393,
4.694551298584393,
4.694551298584393
],
[
4.694551298584393,
2.8183921989803236,
2.8183921989803236
],
[
1.878235865,
1.878235865,
1.878235865
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ta",
"Ta",
"Ta",
"Ta",
"Fe",
"Ir"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
2.4456732,
0,
0
],
[
0,
2.4456732,
0
],
[
0,
0,
2.4456732
]
] | -61.997897 | [
-0.022,
-0.022,
-0.022,
-0.022,
2.71,
0.053
] | [
[
-0.00045215,
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0.00045215
],
[
-0.00045215,
0.00045215,
-0.00045215
],
[
0.00045215,
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[
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1
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[
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[
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1
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[
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1
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] | 6.230833 | 4.123943 | pbe | true | 271b8e46f51811d9c50bc9e296267903_65_Li1Fe2Rh1 |
[
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] | 3.390976 | 5.944121 | pbe | true | 34e49f99e405ae7343cd40a4f01ef572_216_Li1Fe2Ru1 |
[
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1.879132511241495,
5.105403465,
0.6439780875
],
[
5.105403465,
5.282734821241496,
1.9319342625
],
[
8.509005775,
8.331674418758507,
1.9319342625
],
[
0,
0,
0
],
[
6.80720462,
3.40360231,
1.287956175
],
[
3.40360231,
3.40360231,
0
],
[
3.40360231,
6.80720462,
1.287956175
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Fe",
"Fe",
"Fe",
"Fe",
"Zr",
"Zr",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.0025166,
0,
0
],
[
0,
-0.0025166,
0
],
[
0,
0,
2.262782
]
] | -51.162578 | [
2.099,
2.099,
2.083,
2.09,
-0.586,
-0.583,
-0.067,
-0.067
] | [
[
0.01338883,
0,
0
],
[
-0.01338883,
0,
0
],
[
0,
-0.01338883,
0
],
[
0,
0.01338883,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.501707 | 6.340384 | pbe | true | 11c526db1aa6c6a387cd54b508134056_122_Li2Zr2Fe4 |
[
"Fe",
"Mg",
"Mo"
] | 4 | A2BC | Fe2MgMo | Mg1 Fe2 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
5.17808636,
0.00711291,
-0.00000696
],
[
2.53101908,
4.51736332,
0.00000696
],
[
-3.30424185,
-3.19989664,
2.37808248
]
] | agm004215033 | [
[
4.3213439125735835,
1.2755618669718038,
2.37808248
],
[
3.045623777332307,
-0.3587943268403275,
1.1890377600000002
],
[
0.6181974066867486,
-0.8978158968290955,
2.37808248
],
[
1.3748729534073598,
1.69254901169762,
1.18904472
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}] | [
"Fe",
"Fe",
"Mg",
"Mo"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
5.4418554,
0.19261743,
-0.04358134
],
[
0.19261743,
5.2267084,
0.07425235
],
[
-0.04358134,
0.07425235,
5.1923776
]
] | -28.37074 | [
1.791,
1.953,
-0.025,
-0.348
] | [
[
-0.00046583,
-0.0002734,
0
],
[
-0.0033707,
-0.00197826,
0
],
[
0.00016383,
0.00009615,
0
],
[
0.00367271,
0.00215551,
0
]
] | 3.2493 | 3.07427 | pbe | true | f887df15b25a7a05f71edab9687ffec6_44_Mg1Fe2Mo1 |